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  • 1
    Electronic Resource
    Electronic Resource
    Contribution of computerized tomography to the diagnosis of catheter-induced septic central venous thrombosis (1996)
    Springer
    Intensive care medicine 22 (1996), S. 1279-1280 
    Details
    ISSN: 1432-1238
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01709356
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  • 2
    Electronic Resource
    Electronic Resource
    Renal function and blood pressure in patients treated with cyclosporin a for uveitis (1988)
    Springer
    European journal of clinical pharmacology 34 (1988), S. 601-604 
    Details
    ISSN: 1432-1041
    Keywords: cyclosporin A ; uveitis ; renal function ; creatinine clearance ; hypertension ; corticosteroids ; side-effects
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Medicine
    Notes: Summary Renal function has been evaluated in 21 patients treated with cyclosporin A (CyA) for 9 months for idiopathic uveitis. Serum creatinine, which was 82 µmol·l−1 before treatment, was significantly elevated after 1 month (111 µmol·l−1). After 9 months of treatment, and despite a decrease in CyA dosage, the mean plasma creatinine remained elevated at 132 µmol·l−1. Hypertension developed in 6 patients, five of them being concomitantly treated with corticosteroids. In 8 patients serum creatinine 3 months after CyA had been stopped had decreased from 148 to 93 µmol·l−1. Two of those patients remained hypertensive 3 months after CyA treatment had ceased. In patients with idiopathic uveitis CyA induces a reversible increase in serum creatinine. However the reversibility of such a biochemical marker does not preclude a histopathological lesion. Chronic renal damage may be responsible for the persistance of hypertension after cessation of CyA treatment
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00615224
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  • 3
    Electronic Resource
    Electronic Resource
    Structure and dynamics of ice Ih films upon HCl adsorption between 190 and 270 K. II. Molecular dynamics simulations (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 5150-5157 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Classical molecular dynamics simulations are carried out between 190 and 250 K on an ultrathin ice film doped by HCl deposition with a coverage varying from 0.3 to 1.0 monolayer. These conditions are similar to those defined in the experiments described in the companion paper. Within the assumption that the hydracid molecule remains in its molecular form, the order parameters and the diffusion coefficients for the H2O molecules are determined in the HCl doped ice film, and compared to the experimental data. The residence times of HCl at the ice surface are also calculated. Below 200 K, the HCl molecules are found to remain localized at the ice surface, while above 200 K, the HCl diffusion inside the film is easy and leads to a strong disorder of the ice structure. Although the formation of hydrates cannot be interpreted by the present calculations, the lowering of the ice melting temperature by 15 K measured in neutron experiments for an HCl doped ice film is qualitatively explained by simulation results. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1454991
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  • 4
    Electronic Resource
    Electronic Resource
    The passage of small molecules through a water film supported by MgO(100): Transfer times from molecular dynamics simulations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1184-1193 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The passage of small pollutant molecules (HCl, CO2) through a thin water film supported on a MgO substrate at 300 K has been studied by constrained classical molecular dynamics simulations. The calculated free energy profile of the pollutants exhibits two minima, one at the gas/liquid film interface, and the other inside the film near the ionic substrate. Lifetimes of the pollutants in these two sites have been characterized by unconstrained simulations. The residence times in these sites are in the range of a few tens of picoseconds. The transfer times from one site to the other, and the times spent by the pollutants in the liquid and at the liquid/gas interface (∼ one hundred ps) are always twice longer for CO2 than for HCl. This difference is interpreted in terms of correlated dynamics of HCl and H2O due to hydrogen bond interactions with water. The duration of the hydrogen bond Cl–H⋅⋅⋅O increases significantly (∼2 ps) at the film surface with respect to its value inside the film (〈1 ps). © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481897
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  • 5
    Electronic Resource
    Electronic Resource
    Adsorption of acetone molecules on proton ordered ice. A molecular dynamics study (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 9898-9908 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The adsorption of acetone molecules on a proton ordered ice Ih(0001) surface was studied using classical molecular dynamics simulations between 50 and 150 K. At low coverage, we show that acetone molecules form an ordered monolayer on this ice surface, which is stable for T≤100 K. At higher temperature, it exhibits orientational disordering, though local translational order remains. Preliminary simulations at higher coverage indicates the formation of additional ordered layers above the first monolayer, which are also stable below 100 K. These results support previous conclusions on the acetone/ice interactions based on the interpretation of experimental data. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481627
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  • 6
    Electronic Resource
    Electronic Resource
    Dynamics of ice layers deposited on MgO(001): Quasielastic neutron scattering experiments and molecular dynamics simulations (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 6371-6381 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamical behavior of a thin film of ice Ih deposited on MgO(001) surface has been investigated both experimentally and theoretically. Incoherent neutron quasielastic scattering experiments, using uniform MgO powders, show that a quasiliquid water layer of monolayer thickness exists at T=265 K. The translational mobility of this layer, with a diffusion coefficient Dt=1.5×10−5 cm2 s−1, is close to that of liquid water. At T=270 K, the thickness of the quasiliquid layer increases to about two layers, showing no appreciable change in the Dt value but an increase of the rotational mobility from 6×109 s−1 to 1.2×1010 s−1. Classical molecular dynamics simulations are performed to determine the translational and orientational order parameters and diffusion coefficients of the supported ice film as a function of temperature within 190 and 270 K, and to compare the results with those obtained for bulk ice. It is shown that the whole supported ice film is much more disordered than bulk ice, with melting temperature around 235 K for the TIP4P potential used, while the melting temperatures of the outermost layer are nearly the same (around 220 K) for the supported film and bulk ice. Comparison of the values of the translational and orientational diffusion coefficients obtained in simulation and experiments displays a good agreement. Although the calculated value of the surface melting temperature is underestimated by 15% with respect to the experimental result, the present study indicates clearly the influence of the support on the melting process. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1355238
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  • 7
    Electronic Resource
    Electronic Resource
    High-order commensurate structures of CF4 on Cu(110) from interaction potential calculations (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 653-660 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Potential energy calculations are performed in order to interpret the high-order commensurate (13×18) and (2×18) structures of the CF4 layer adsorbed on Cu(110) determined from helium diffraction experiments. We find that the most stable geometry at 0 K is a low order commensurate (2×2) phase containing two CF4 molecules which are dipod oriented in the Cu troughs. However, several other configurations close to this stable structure with tilted dipod and tripod orientations yield total binding energies per molecule which are only 10 meV (i.e., less than 5%) weaker. Due to the lack of additional information on the potential accuracy, we find that the minimization procedure has difficulty discriminating unequivocally between structures with a large number of molecules per unit cell and for which changes in molecular orientations do not sensitively modify the total energy in the cell. In order to recover the experimental structure we propose a (2×18) phase with 18 CF4 molecules per unit cell, deduced from the optimization calculation and leading to an electronic corrugation above the surface which is compatible with the measured helium diffraction profile. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474426
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  • 8
    Electronic Resource
    Electronic Resource
    Transfer of a pollutant molecule through a water film on a single crystal surface (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4862-4864 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We study the transfer of a CO2 molecule from the gas phase through a thin liquid water film supported on ionic single crystal surfaces NaCl and MgO (001). The free energy profile for the CO2 is calculated at 300 K using constrained molecular-dynamics simulation, and the detailed analysis of the competition between interaction and entropic contributions can help to the understanding of the pollution kinetic process of a water covered solid surface. It is shown that the CO2 solvation and its adsorption directly on the solid surface is easier for a NaCl supported film than for a MgO one. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479745
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  • 9
    Electronic Resource
    Electronic Resource
    A molecular dynamics study of the structure of water layers adsorbed on MgO(100) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 3245-3254 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations are performed at various temperatures (150-300 K) and coverages (1-3 layers) on the adsorption of water on a clean MgO(100) surface using semiempirical potentials. At the monolayer coverage, a number of very stable (m×n) structures are obtained which differ only by the mutual orientations of the molecules. The p(3×2) phase observed above 180 K in low-energy electron diffraction (LEED) and helium atom scattering (HAS) experiments is shown to be the most stable at 200 K and above this temperature. It contains six inequivalently oriented molecules which lie flat above the cation sites with the hydrogens pointing approximately along the Mg rows. When the water coverage increases, a layer of icelike hexagonal structure within which the water molecules are hydrogen bonded is formed above the stable monolayer. This overlayer, which is stable at 150 K, is not hydrogen bonded to the stable monolayer. At 300 K it tends to break up and to aggregate into a 3D ice structure with strong hydrogen bonding. Examination of the calculated oxygen-oxygen distances dOO in the monolayer and in the icelike overlayer, and the comparison with the correlation diagram of the frequency shift and bandwidth of the water infrared spectrum versus dOO give a very consistent interpretation of the observed polarized infrared signals. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476915
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  • 10
    Electronic Resource
    Electronic Resource
    Adsorption of ortho and para H2 on NaCl(001) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 6435-6449 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fourier transform infrared spectroscopy (FTIR) experiments together with interaction potential calculations are performed to interpret the adsorption–desorption properties of para and ortho H2 molecules physisorbed on the (001) faces of NaCl crystallites. Isotherms of the adsorption process show preferential adsorption of para-H2 from gaseous normal-H2 at surface temperature around 10 K. Isobars of the desorption process show preferential desorption of para-H2 from a mixed ortho-H2 and para-H2 adsorbate. A quantum description of the molecular motions corroborates preferential adsorption of p- and (M=±1) o-H2 on the cation sites, as proposed in previous classical studies. It is shown that the adsorption energy is smaller for the para than for the (M=±1) ortho species in agreement with experimental measurement of desorption energy, while (M=0) o-H2 is only slightly bound to the substrate. This indicates that the ionic surface can discriminate all the H2 species. The determination of the bar spectrum for a set of independently adsorbed H2 species can interpret most of the infrared signals assigned to adsorption on the terrace sites. More specially the experimental behavior, with temperature and coverage, of the frequencies and relative intensities of the pure vibrational peaks and of the translation–vibration combination bands is very well explained in terms of hindered external motions of the admolecule. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477288
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